2-[(5-ethynyl-2-fluorophenyl)methylideneamino]guanidine

C10H9FN4 — CID 168591367

IUPAC2-[(5-ethynyl-2-fluorophenyl)methylideneamino]guanidine
SMILESC#Cc1ccc(F)c(C=NN=C(N)N)c1
InChIInChI=1S/C10H9FN4/c1-2-7-3-4-9(11)8(5-7)6-14-15-10(12)13/h1,3-6H,(H4,12,13,15)
InChIKeyWQNPLHLSEKOHML-UHFFFAOYSA-N
MW204.21 g/mol
LogP0.41
Rot. Bonds2

About 2-[(5-ethynyl-2-fluorophenyl)methylideneamino]guanidine

2-[(5-ethynyl-2-fluorophenyl)methylideneamino]guanidine (PubChem CID 168591367) has the molecular formula C10H9FN4 and a molecular weight of 204.21 g/mol. Its IUPAC name is 2-[(5-ethynyl-2-fluorophenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(5-ethynyl-2-fluorophenyl)methylideneamino]guanidine
PubChem CID168591367
Molecular FormulaC10H9FN4
Molecular Weight204.21 g/mol
Exact Mass204.08
IUPAC Name2-[(5-ethynyl-2-fluorophenyl)methylideneamino]guanidine
SMILESC#Cc1ccc(F)c(C=NN=C(N)N)c1
InChIInChI=1S/C10H9FN4/c1-2-7-3-4-9(11)8(5-7)6-14-15-10(12)13/h1,3-6H,(H4,12,13,15)
InChIKeyWQNPLHLSEKOHML-UHFFFAOYSA-N
XLogP0.41
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethynyl-2-fluorophenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(5-ethynyl-2-fluorophenyl)methylideneamino]guanidine (CID 168591367) is 2-[(5-ethynyl-2-fluorophenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(5-ethynyl-2-fluorophenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(5-ethynyl-2-fluorophenyl)methylideneamino]guanidine is C#Cc1ccc(F)c(C=NN=C(N)N)c1.
What is the InChIKey of 2-[(5-ethynyl-2-fluorophenyl)methylideneamino]guanidine?
The InChIKey is WQNPLHLSEKOHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4/c1-2-7-3-4-9(11)8(5-7)6-14-15-10(12)13/h1,3-6H,(H4,12,13,15).
What are the key properties of 2-[(5-ethynyl-2-fluorophenyl)methylideneamino]guanidine?
2-[(5-ethynyl-2-fluorophenyl)methylideneamino]guanidine has a molecular weight of 204.21 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethynyl-2-fluorophenyl)methylideneamino]guanidine is sourced from PubChem (CID 168591367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).